/YGG YGG-H_cc_031_OptFreq

Title:	/YGG YGG-H_cc_031_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304125
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_031_OptFreq
N	-2.893080	-2.038765	0.803495
H	-3.218840	-2.621893	1.559511
C	-3.832149	-1.668468	-0.243970
C	-3.481970	-2.219104	-1.622556
H	-4.809140	-2.065540	0.033418
H	-3.931876	-0.587421	-0.334145
O	-3.538351	-1.550306	-2.623034
C	-1.590899	-1.737632	0.840877
C	-0.985942	-0.987206	-0.340999
O	-0.865172	-2.107460	1.769737
N	-0.004403	0.004017	0.047470
H	-1.745027	-0.487824	-0.939196
H	-0.551865	-1.739280	-1.003117
H	-0.341813	0.954998	0.079112
C	1.359906	-0.010384	-0.050114
C	2.186431	-1.302200	0.027445
O	1.994779	1.014836	-0.140654
H	3.013368	-1.027850	0.680645
O	-3.105156	-3.496008	-1.587817
H	-2.866297	-3.762764	-2.495943
N	1.486871	-2.459872	0.682389
H	2.130171	-2.973970	1.280071
H	0.623587	-2.192412	1.262459
H	1.146305	-3.106704	-0.034487
C	2.741653	-1.709827	-1.352222
H	3.496218	-2.487870	-1.212289
H	3.248727	-0.832950	-1.754582
C	1.639068	-2.185695	-2.262377
C	1.252225	-3.527648	-2.265899
C	0.893120	-1.282784	-3.019639
C	0.105970	-3.947055	-2.925366
H	1.865461	-4.269828	-1.760401
C	-0.251361	-1.687713	-3.691144
H	1.194626	-0.241701	-3.064957
C	-0.666232	-3.014669	-3.608239
H	-0.197668	-4.986634	-2.917685
H	-0.835308	-0.970774	-4.257547
O	-1.833181	-3.459213	-4.158686
H	-2.342016	-2.716258	-4.503169

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.454700
N1	C8	1.337069
N1	H2	1.008820
C3	C4	1.525229
C3	H5	1.090469
C3	H6	1.089376
C4	O19	1.331796
C4	O7	1.204751
C8	C9	1.525104
C8	O10	1.235408
C9	N11	1.448050
C9	H13	1.091988
C9	H12	1.087857
N11	C15	1.367870
N11	H14	1.009560
C15	C16	1.535561
C15	O17	1.209271
C16	C25	1.542048
C16	N21	1.502844
C16	H18	1.088927
O19	H20	0.976169
N21	H23	1.073907
N21	H24	1.023859
N21	H22	1.017524
C25	C28	1.506827
C25	H26	1.092841
C25	H27	1.089922
C28	C29	1.396602
C28	C30	1.394680
C29	C31	1.387335
C29	H32	1.087390
C30	C33	1.387344
C30	H34	1.084810
C31	C35	1.389948
C31	H36	1.083042
C33	C35	1.392768
C33	H37	1.084347
C35	O38	1.364691
O38	H39	0.964139

Total SCF energy

	Value	Units
Total Energy	-1047.12239992	Eh
Nuclear Repulsion	1866.40154524	Eh
Electronic Energy	-2913.52394516	Eh
One Electron Energy	-5114.73856353	Eh
Two Electron Energy	2201.21461836	Eh
Potential Energy	-2089.09682323	Eh
Kinetic Energy	1041.97442330	Eh
Virial Ratio	2.00494060
Dispersion correction	-0.091689271	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.55602	-4.29366	0.26236
y	-2.16030	0.98359	-1.17671
z	1.91070	-0.58528	1.32542
μ [Debye]			4.55415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12239992	Eh
Final Single Point Energy	-1047.22092689
Nuclear Repulsion	1866.40154524	Eh
Zero point vibrational energy	0.32523309	Eh
Dispersion correction	-0.091689271	Eh


Total enthalpy	-1046.87326908	Eh
Final Gibbs free energy	-1046.93467881	Eh

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